5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 13293
• Molecular Formular: C7H4N2O3S
• Molecular Mass: 196.18326
• Monoisotopic Mass: 195.994263
• SMILES: c12n(ccs1)c(=O)c(cn2)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C7H4N2O3S/c10-5-4(6(11)12)3-8-7-9(5)1-2-13-7/h1-3H,(H,11,12)
• InChIKey: FDGPDTWORUVKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid
• Synonyms: 5-Oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid; 5-Oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid

Database IDs

• CAS Number: 51991-94-7
• MDL Number: MFCD03011512
• PubChem SID: 160976600
• PubChem CID: 762362

CALCULATED PROPERTIES

• Acid pKa: 3.40365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2906477
• LogD (pH = 7.4): -3.0294302
• Log P: 0.47445688
• Molar Refractivity: 45.8896 cm^3
• Polarizability: 17.362993 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Partition Coefficient: -0.841
• Hydrophobicity(logP): -0.516

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%